Strain Dependent Electronic Properties of Hexagonal Monolayer Boron Phosphide with GPAW using GLLB-SC and PBE

Year 2023, Volume: 11 Issue: 3, 643 - 651, 27.09.2023

Polat Narin

https://doi.org/10.29109/gujsc.1174758

https://izlik.org/JA76PX78RT

Abstract

The electronic properties of the hexagonal Boron Phosphide (h-BP) monolayer have been investigated by first-principles calculations. The electronic band structure of the h-BP monolayer has been calculated using GPAW with PBE and GLLB-SC exchange correlations (XCs). The energy band gaps of the h-BP monolayer are found to be 0.89 eV and 1.05 eV for PBE and GLLB-SC, respectively. It is shown that GLLB-SC in calculations as XC ensures a more accurate energy band gap than the PBE. As well as the electronic calculations of the unstrained h-BP monolayer, the strain calculations are performed between +5 and -5 %. The strain in the h-BP monolayer changed the energy band gap between 0.78 eV and 1.24 eV for GLLB-SC and between 0.66 eV and 1 eV for PBE. In this applied strain range the studied structure shows the direct band gap semiconductor behavior.

Keywords

DFT , hexagonal Boron Phosphide , 2D materials , GLLB-SC , PBE

References

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